(5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione

C22H28O3 — CID 146682555

IUPAC(5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione
SMILESCC/C=C(C)/C=C(C)/C=C/C=C/C=C/C=C/[C@H]1OC(=O)CC(=O)[C@@H]1C
InChIInChI=1S/C22H28O3/c1-5-12-17(2)15-18(3)13-10-8-6-7-9-11-14-21-19(4)20(23)16-22(24)25-21/h6-15,19,21H,5,16H2,1-4H3/b8-6+,9-7+,13-10+,14-11+,17-12+,18-15+/t19-,21+/m0/s1
InChIKeyXPYSRNGUWNSNNE-YDMXPHLBSA-N
MW340.46 g/mol
LogP5.03
Rot. Bonds7

About (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione

(5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione (PubChem CID 146682555) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione
PubChem CID146682555
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione
SMILESCC/C=C(C)/C=C(C)/C=C/C=C/C=C/C=C/[C@H]1OC(=O)CC(=O)[C@@H]1C
InChIInChI=1S/C22H28O3/c1-5-12-17(2)15-18(3)13-10-8-6-7-9-11-14-21-19(4)20(23)16-22(24)25-21/h6-15,19,21H,5,16H2,1-4H3/b8-6+,9-7+,13-10+,14-11+,17-12+,18-15+/t19-,21+/m0/s1
InChIKeyXPYSRNGUWNSNNE-YDMXPHLBSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione?
The IUPAC name of (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione (CID 146682555) is (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione.
What is the SMILES notation for (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione?
The canonical SMILES for (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione is CC/C=C(C)/C=C(C)/C=C/C=C/C=C/C=C/[C@H]1OC(=O)CC(=O)[C@@H]1C.
What is the InChIKey of (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione?
The InChIKey is XPYSRNGUWNSNNE-YDMXPHLBSA-N. The full InChI is InChI=1S/C22H28O3/c1-5-12-17(2)15-18(3)13-10-8-6-7-9-11-14-21-19(4)20(23)16-22(24)25-21/h6-15,19,21H,5,16H2,1-4H3/b8-6+,9-7+,13-10+,14-11+,17-12+,18-15+/t19-,21+/m0/s1.
What are the key properties of (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione?
(5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione has a molecular weight of 340.46 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1E,3E,5E,7E,9E,11E)-9,11-dimethyltetradeca-1,3,5,7,9,11-hexaenyl]-5-methyloxane-2,4-dione is sourced from PubChem (CID 146682555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).